3a-hydroxy-2,3,3a,6,7,7a-hexahydro-1-benzofuran-2,6-dione

• ChemBase ID: 304761
• Molecular Formular: C8H8O4
• Molecular Mass: 168.14672
• Monoisotopic Mass: 168.04225874
• SMILES: C1(=O)C=CC2(C(C1)OC(=O)C2)O
• Canonical SMILES: O=C1C=CC2(C(C1)OC(=O)C2)O
• InChI: InChI=1S/C8H8O4/c9-5-1-2-8(11)4-7(10)12-6(8)3-5/h1-2,6,11H,3-4H2
• InChIKey: USTIRZSUTZHBAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3a-hydroxy-2,3,3a,6,7,7a-hexahydro-1-benzofuran-2,6-dione
• IUPAC Traditional name: 3a-hydroxy-7,7a-dihydro-3H-1-benzofuran-2,6-dione

Database IDs

• CAS Number: 55604-88-1

CALCULATED PROPERTIES

• Acid pKa: 13.08548
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.3605536
• LogD (pH = 7.4): -0.3605545
• Log P: -0.36055356
• Molar Refractivity: 39.2451 cm^3
• Polarizability: 15.34229 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil